A.V. Nikitin , A.A. Rodina , A.E. Protasevich , L. Manceron , M. Rey , V.G. Tyuterev
{"title":"3700-4450 cm-1 范围内高分辨率 H212CO 光谱的新量子赋值和分析","authors":"A.V. Nikitin , A.A. Rodina , A.E. Protasevich , L. Manceron , M. Rey , V.G. Tyuterev","doi":"10.1016/j.jqsrt.2024.109180","DOIUrl":null,"url":null,"abstract":"<div><p>Four spectra of formaldehyde in natural isotopic abundance in the 3700–5200 cm<sup>-1</sup> region were recorded at low temperature 160–166 K at Synchrotron SOLEIL for various pressures. Line positions and intensities were retrieved by non-linear least-squares curve-fitting procedures in the range 3700–4450 cm<sup>-1</sup> and analyzed using ab initio based effective Hamiltonian and line intensities computed using new ab initio dipole moment surface. A new measured line list contains positions and intensities for 6177 features. Refined parameters of effective Hamiltonian were fitted to all assigned line positions with the RMS deviations of 0.001 cm<sup>-1</sup>. Updated line lists include intensity values based on ab initio variational calculations which were subsequently empirically optimized. Comparison of our theoretical simulation with previously available data as well as with high-resolution and low-resolution experimental spectra are reported.</p></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"329 ","pages":"Article 109180"},"PeriodicalIF":2.3000,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"New quantum assignments and analysis of high-resolution H212CO spectra in the range 3700–4450 cm-1\",\"authors\":\"A.V. Nikitin , A.A. Rodina , A.E. Protasevich , L. Manceron , M. Rey , V.G. Tyuterev\",\"doi\":\"10.1016/j.jqsrt.2024.109180\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Four spectra of formaldehyde in natural isotopic abundance in the 3700–5200 cm<sup>-1</sup> region were recorded at low temperature 160–166 K at Synchrotron SOLEIL for various pressures. Line positions and intensities were retrieved by non-linear least-squares curve-fitting procedures in the range 3700–4450 cm<sup>-1</sup> and analyzed using ab initio based effective Hamiltonian and line intensities computed using new ab initio dipole moment surface. A new measured line list contains positions and intensities for 6177 features. Refined parameters of effective Hamiltonian were fitted to all assigned line positions with the RMS deviations of 0.001 cm<sup>-1</sup>. Updated line lists include intensity values based on ab initio variational calculations which were subsequently empirically optimized. Comparison of our theoretical simulation with previously available data as well as with high-resolution and low-resolution experimental spectra are reported.</p></div>\",\"PeriodicalId\":16935,\"journal\":{\"name\":\"Journal of Quantitative Spectroscopy & Radiative Transfer\",\"volume\":\"329 \",\"pages\":\"Article 109180\"},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-09-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Quantitative Spectroscopy & Radiative Transfer\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022407324002875\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"OPTICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Quantitative Spectroscopy & Radiative Transfer","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022407324002875","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"OPTICS","Score":null,"Total":0}
New quantum assignments and analysis of high-resolution H212CO spectra in the range 3700–4450 cm-1
Four spectra of formaldehyde in natural isotopic abundance in the 3700–5200 cm-1 region were recorded at low temperature 160–166 K at Synchrotron SOLEIL for various pressures. Line positions and intensities were retrieved by non-linear least-squares curve-fitting procedures in the range 3700–4450 cm-1 and analyzed using ab initio based effective Hamiltonian and line intensities computed using new ab initio dipole moment surface. A new measured line list contains positions and intensities for 6177 features. Refined parameters of effective Hamiltonian were fitted to all assigned line positions with the RMS deviations of 0.001 cm-1. Updated line lists include intensity values based on ab initio variational calculations which were subsequently empirically optimized. Comparison of our theoretical simulation with previously available data as well as with high-resolution and low-resolution experimental spectra are reported.
期刊介绍:
Papers with the following subject areas are suitable for publication in the Journal of Quantitative Spectroscopy and Radiative Transfer:
- Theoretical and experimental aspects of the spectra of atoms, molecules, ions, and plasmas.
- Spectral lineshape studies including models and computational algorithms.
- Atmospheric spectroscopy.
- Theoretical and experimental aspects of light scattering.
- Application of light scattering in particle characterization and remote sensing.
- Application of light scattering in biological sciences and medicine.
- Radiative transfer in absorbing, emitting, and scattering media.
- Radiative transfer in stochastic media.